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DyMgH5

Alexandria ALEX

Alex-ID: agm007354729 · Space group: C2/c (#15)

Basic Information

Formula
DyMgH5
Alex-ID
agm007354729
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
126.58
ų
Cell a
7.1734
Å
Cell b
7.1734
Å
Cell c
4.7179
Å
α angle
88.92
°
β angle
88.92
°
γ angle
148.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMgH5
Dy
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.4478
eV/atom
Corrected total energy
-51.0635
eV
Raw total energy
-51.0635
eV

Electronic Structure

Indirect band gap
1.9083
eV
Direct band gap
2.5243
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1740_spg2

Decomposition

DyH3 MgH2

Computed at

2024-08-07 20:47:00.776275

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354729).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007354729
data_agm007354729
_cell_length_a     7.17337
_cell_length_b     7.17337
_cell_length_c     4.71787
_cell_angle_alpha  88.91887
_cell_angle_beta   88.91887
_cell_angle_gamma  148.48878
_cell_volume       126.58011
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.67181 0.32819 0.75000 1.00000
  Dy2 Dy 0.32819 0.67181 0.25000 1.00000
  Mg1 Mg 0.93120 0.06880 0.75000 1.00000
  Mg2 Mg 0.06880 0.93120 0.25000 1.00000
  H1 H 0.79830 0.71134 0.61243 1.00000
  H2 H 0.79328 0.18210 0.48955 1.00000
  H3 H 0.63419 0.36581 0.25000 1.00000
  H4 H 0.81790 0.20672 0.01045 1.00000
  H5 H 0.71134 0.79830 0.11243 1.00000
  H6 H 0.28866 0.20170 0.88757 1.00000
  H7 H 0.18210 0.79328 0.98955 1.00000
  H8 H 0.36581 0.63419 0.75000 1.00000
  H9 H 0.20672 0.81790 0.51045 1.00000
  H10 H 0.20170 0.28866 0.38757 1.00000
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